4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine;3-methoxyazetidine

C32H34F3N7O4S — CID 142624291

About 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine;3-methoxyazetidine

4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine;3-methoxyazetidine (PubChem CID 142624291) has the molecular formula C32H34F3N7O4S and a molecular weight of 669.73 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine;3-methoxyazetidine.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine;3-methoxyazetidine
• PubChem CID: 142624291
• Molecular Formula: C32H34F3N7O4S
• Molecular Weight: 669.73 g/mol
• Exact Mass: 669.23
• IUPAC Name: 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine;3-methoxyazetidine
• SMILES: COC1CNC1.Cc1noc(C)c1-c1ccc2c(-c3nc(NC4CCCC4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
• InChI: InChI=1S/C28H25F3N6O3S.C4H9NO/c1-16-24(17(2)40-36-16)23-13-12-20-21(15-37(26(20)34-23)41(38,39)19-10-4-3-5-11-19)25-22(28(29,30)31)14-32-27(35-25)33-18-8-6-7-9-18;1-6-4-2-5-3-4/h3-5,10-15,18H,6-9H2,1-2H3,(H,32,33,35);4-5H,2-3H2,1H3
• InChIKey: JOBYOHVPCGTZED-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 137.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.73
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine;3-methoxyazetidine?

The IUPAC name of 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine;3-methoxyazetidine (CID 142624291) is 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine;3-methoxyazetidine.

What is the SMILES notation for 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine;3-methoxyazetidine?

The canonical SMILES for 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine;3-methoxyazetidine is COC1CNC1.Cc1noc(C)c1-c1ccc2c(-c3nc(NC4CCCC4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.

What is the InChIKey of 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine;3-methoxyazetidine?

The InChIKey is JOBYOHVPCGTZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O3S.C4H9NO/c1-16-24(17(2)40-36-16)23-13-12-20-21(15-37(26(20)34-23)41(38,39)19-10-4-3-5-11-19)25-22(28(29,30)31)14-32-27(35-25)33-18-8-6-7-9-18;1-6-4-2-5-3-4/h3-5,10-15,18H,6-9H2,1-2H3,(H,32,33,35);4-5H,2-3H2,1H3.

What are the key properties of 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine;3-methoxyazetidine?

4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine;3-methoxyazetidine has a molecular weight of 669.73 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine;3-methoxyazetidine is sourced from PubChem (CID 142624291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).